2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane

C23H42O2 — CID 67908197

IUPAC2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane
SMILESC=C1[C@@H](CCOC2CCCCO2)[C@H]1CCCCCCCCCCCC
InChIInChI=1S/C23H42O2/c1-3-4-5-6-7-8-9-10-11-12-15-21-20(2)22(21)17-19-25-23-16-13-14-18-24-23/h21-23H,2-19H2,1H3/t21-,22+,23?/m0/s1
InChIKeyIJIVAFNGVSBQSQ-ZVTBYLAHSA-N
MW350.59 g/mol
LogP7.03
Rot. Bonds15

About 2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane

2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane (PubChem CID 67908197) has the molecular formula C23H42O2 and a molecular weight of 350.59 g/mol. Its IUPAC name is 2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane.

Molecular Properties

Compound Name2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane
PubChem CID67908197
Molecular FormulaC23H42O2
Molecular Weight350.59 g/mol
Exact Mass350.32
IUPAC Name2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane
SMILESC=C1[C@@H](CCOC2CCCCO2)[C@H]1CCCCCCCCCCCC
InChIInChI=1S/C23H42O2/c1-3-4-5-6-7-8-9-10-11-12-15-21-20(2)22(21)17-19-25-23-16-13-14-18-24-23/h21-23H,2-19H2,1H3/t21-,22+,23?/m0/s1
InChIKeyIJIVAFNGVSBQSQ-ZVTBYLAHSA-N
XLogP7.03
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.59
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-octacosoxyoxane
CID 11214102
2-[2-[2-[8-(4-chlorophenoxy)octyl]-3-methylidenecyclopropyl]ethoxy]oxane
CID 67907912
(2S)-2-tridec-6-ynoxyoxane
CID 124565996
(2R)-2-[(E)-dodec-5-enoxy]oxane
CID 125486255
2-[(6Z,12Z)-octadeca-6,12-dienoxy]oxane
CID 163386037
2-[(E)-dec-3-enoxy]oxane
CID 15649194
2-[(15S)-15-methylpentacosoxy]oxane
CID 71379039
2-[10-(2-butylcyclopropen-1-yl)decoxy]oxane
CID 10688292
3-methylidene-4-(oxan-2-yloxymethyl)-5-pentyloxolan-2-one
CID 10708054
2-(14-cyclobutyltetradecoxy)oxane
CID 151611436
2-[4-(oxan-2-yloxy)butyl]decanoic acid
CID 177221724
2-[5-[5-(oxan-2-yloxy)pentoxy]pentoxy]oxane
CID 155771365

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane?
The IUPAC name of 2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane (CID 67908197) is 2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane.
What is the SMILES notation for 2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane?
The canonical SMILES for 2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane is C=C1[C@@H](CCOC2CCCCO2)[C@H]1CCCCCCCCCCCC.
What is the InChIKey of 2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane?
The InChIKey is IJIVAFNGVSBQSQ-ZVTBYLAHSA-N. The full InChI is InChI=1S/C23H42O2/c1-3-4-5-6-7-8-9-10-11-12-15-21-20(2)22(21)17-19-25-23-16-13-14-18-24-23/h21-23H,2-19H2,1H3/t21-,22+,23?/m0/s1.
What are the key properties of 2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane?
2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane has a molecular weight of 350.59 g/mol, XLogP of 7.03, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1S,2R)-2-dodecyl-3-methylidenecyclopropyl]ethoxy]oxane is sourced from PubChem (CID 67908197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).